methyl 3-amino-1H-pyrrole-2-carboxylate

C6H8N2O2 — CID 118989583

IUPACmethyl 3-amino-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1N
InChIInChI=1S/C6H8N2O2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,7H2,1H3
InChIKeyXEQCCHQDRJPUNM-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.38
Rot. Bonds1

About methyl 3-amino-1H-pyrrole-2-carboxylate

methyl 3-amino-1H-pyrrole-2-carboxylate (PubChem CID 118989583) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 3-amino-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1H-pyrrole-2-carboxylate
PubChem CID118989583
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Namemethyl 3-amino-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1N
InChIInChI=1S/C6H8N2O2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,7H2,1H3
InChIKeyXEQCCHQDRJPUNM-UHFFFAOYSA-N
XLogP0.38
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1H-pyrrole-2-carboxylate (CID 118989583) is methyl 3-amino-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]ccc1N.
What is the InChIKey of methyl 3-amino-1H-pyrrole-2-carboxylate?
The InChIKey is XEQCCHQDRJPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,7H2,1H3.
What are the key properties of methyl 3-amino-1H-pyrrole-2-carboxylate?
methyl 3-amino-1H-pyrrole-2-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 118989583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).